tert-butyl N-[(5R,10R)-10-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate

C26H33FN6O6S — CID 137468786

IUPACtert-butyl N-[(5R,10R)-10-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate
SMILESCOc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(NC(=O)OC(C)(C)C)N(C)S(=O)(=O)[C@@]34CCNC4)c2)nc1
InChIInChI=1S/C26H33FN6O6S/c1-24(2,3)39-23(35)31-22-32-25(4,26(11-12-28-15-26)40(36,37)33(22)5)18-13-16(7-9-19(18)27)30-21(34)20-10-8-17(38-6)14-29-20/h7-10,13-14,28H,11-12,15H2,1-6H3,(H,30,34)(H,31,32,35)/t25-,26-/m1/s1
InChIKeyDUFQJQOPOGBGSA-CLJLJLNGSA-N
MW576.65 g/mol
LogP2.58
Rot. Bonds4

About tert-butyl N-[(5R,10R)-10-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate

tert-butyl N-[(5R,10R)-10-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate (PubChem CID 137468786) has the molecular formula C26H33FN6O6S and a molecular weight of 576.65 g/mol. Its IUPAC name is tert-butyl N-[(5R,10R)-10-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5R,10R)-10-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate
PubChem CID137468786
Molecular FormulaC26H33FN6O6S
Molecular Weight576.65 g/mol
Exact Mass576.22
IUPAC Nametert-butyl N-[(5R,10R)-10-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate
SMILESCOc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(NC(=O)OC(C)(C)C)N(C)S(=O)(=O)[C@@]34CCNC4)c2)nc1
InChIInChI=1S/C26H33FN6O6S/c1-24(2,3)39-23(35)31-22-32-25(4,26(11-12-28-15-26)40(36,37)33(22)5)18-13-16(7-9-19(18)27)30-21(34)20-10-8-17(38-6)14-29-20/h7-10,13-14,28H,11-12,15H2,1-6H3,(H,30,34)(H,31,32,35)/t25-,26-/m1/s1
InChIKeyDUFQJQOPOGBGSA-CLJLJLNGSA-N
XLogP2.58
TPSA151.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(5R,10R)-10-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate with MolForge

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Related Compounds

N-[3-[(5S,10S)-8-amino-2-cyclopropylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 137468741
tert-butyl N-[(1R,5R,6S)-5-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-3-yl]carbamate
CID 126584190
N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118190070
tert-butyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate
CID 118661965
N-[3-(3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 77411750
N-[3-(5-amino-3,6-dimethyl-1,1-dioxo-2,6-dihydro-1,4-thiazin-3-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 123782506
tert-butyl N-[(10R)-2-benzyl-10-(5-bromo-2-fluorophenyl)-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate
CID 122674417
N-[3-(3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl)-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 78078198
N-[3-[(2S,5S)-6-amino-2,5-dimethyl-4,5-dihydro-3H-pyridin-2-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 137397316
N-[3-[(3R,6R)-5-amino-3,6-dimethyl-1,1-dioxo-6-(2,2,2-trifluoroethyl)-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 89095045
tert-butyl N-[(4R)-6-[(5-chloropyridine-2-carbonyl)amino]-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate
CID 122535441
N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-1,2,5-thiadiazole-3-carboxamide
CID 123827943

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R,10R)-10-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate?
The IUPAC name of tert-butyl N-[(5R,10R)-10-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate (CID 137468786) is tert-butyl N-[(5R,10R)-10-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5R,10R)-10-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5R,10R)-10-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate is COc1ccc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(NC(=O)OC(C)(C)C)N(C)S(=O)(=O)[C@@]34CCNC4)c2)nc1.
What is the InChIKey of tert-butyl N-[(5R,10R)-10-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate?
The InChIKey is DUFQJQOPOGBGSA-CLJLJLNGSA-N. The full InChI is InChI=1S/C26H33FN6O6S/c1-24(2,3)39-23(35)31-22-32-25(4,26(11-12-28-15-26)40(36,37)33(22)5)18-13-16(7-9-19(18)27)30-21(34)20-10-8-17(38-6)14-29-20/h7-10,13-14,28H,11-12,15H2,1-6H3,(H,30,34)(H,31,32,35)/t25-,26-/m1/s1.
What are the key properties of tert-butyl N-[(5R,10R)-10-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate?
tert-butyl N-[(5R,10R)-10-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate has a molecular weight of 576.65 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5R,10R)-10-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-8-yl]carbamate is sourced from PubChem (CID 137468786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).